ID: ALA2377015

Max Phase: Preclinical

Molecular Formula: C16H18N4O7S2

Molecular Weight: 442.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1C(=O)N=C2SC(S(N)(=O)=O)=NN2C1c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C16H18N4O7S2/c1-4-27-14(22)11-12(8-5-6-9(25-2)10(7-8)26-3)20-15(18-13(11)21)28-16(19-20)29(17,23)24/h5-7,11-12H,4H2,1-3H3,(H2,17,23,24)

Standard InChI Key:  WCARYXQBHBNGSZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 442.48

Molecular Weight (Monoisotopic): 442.0617

AlogP: 0.43

#Rotatable Bonds: 5

Polar Surface Area: 149.95

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.04

CX Basic pKa:

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.79

References

1. El-Gohary NS, Shaaban MI..  (2013)  Synthesis, antimicrobial, antiquorum-sensing, antitumor and cytotoxic activities of new series of fused [1,3,4]thiadiazoles.,  63  [PMID:23474904] [10.1016/j.ejmech.2013.02.010]

Source

Source(1):

• Scientific Literature